2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C22H20FN5O3 — CID 71794160

IUPAC2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCOc1ccccc1CNc1ncc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2n1
InChIInChI=1S/C22H20FN5O3/c1-2-31-18-10-6-4-7-14(18)11-24-21-25-12-16-19(26-21)27-22(30)28(20(16)29)13-15-8-3-5-9-17(15)23/h3-10,12H,2,11,13H2,1H3,(H2,24,25,26,27,30)
InChIKeyZRELKRSVLMJSHL-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.68
Rot. Bonds7

About 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 71794160) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID71794160
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCOc1ccccc1CNc1ncc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2n1
InChIInChI=1S/C22H20FN5O3/c1-2-31-18-10-6-4-7-14(18)11-24-21-25-12-16-19(26-21)27-22(30)28(20(16)29)13-15-8-3-5-9-17(15)23/h3-10,12H,2,11,13H2,1H3,(H2,24,25,26,27,30)
InChIKeyZRELKRSVLMJSHL-UHFFFAOYSA-N
XLogP2.68
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 71794160) is 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CCOc1ccccc1CNc1ncc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2n1.
What is the InChIKey of 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is ZRELKRSVLMJSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-2-31-18-10-6-4-7-14(18)11-24-21-25-12-16-19(26-21)27-22(30)28(20(16)29)13-15-8-3-5-9-17(15)23/h3-10,12H,2,11,13H2,1H3,(H2,24,25,26,27,30).
What are the key properties of 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 421.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 71794160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).